(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid

C12H17NO2S — CID 103257592

IUPAC(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)c1cccs1
InChIInChI=1S/C12H17NO2S/c1-12(2,10-5-4-8-16-10)9-13-7-3-6-11(14)15/h3-6,8,13H,7,9H2,1-2H3,(H,14,15)/b6-3+
InChIKeyQEQBVGGMJJYZRS-ZZXKWVIFSA-N
MW239.34 g/mol
LogP2.26
Rot. Bonds6

About (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid

(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid (PubChem CID 103257592) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
PubChem CID103257592
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)c1cccs1
InChIInChI=1S/C12H17NO2S/c1-12(2,10-5-4-8-16-10)9-13-7-3-6-11(14)15/h3-6,8,13H,7,9H2,1-2H3,(H,14,15)/b6-3+
InChIKeyQEQBVGGMJJYZRS-ZZXKWVIFSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115220479
N-tert-butyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetamide
CID 80527486
2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
CID 115250143
3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115241897
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237403
4-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]cyclohexan-1-ol
CID 115239967
1-ethyl-1-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)urea
CID 115627643
(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237407
3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-N-propan-2-ylpropanamide
CID 80526828

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid (CID 103257592) is (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid is CC(C)(CNC/C=C/C(=O)O)c1cccs1.
What is the InChIKey of (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid?
The InChIKey is QEQBVGGMJJYZRS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,10-5-4-8-16-10)9-13-7-3-6-11(14)15/h3-6,8,13H,7,9H2,1-2H3,(H,14,15)/b6-3+.
What are the key properties of (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid?
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid is sourced from PubChem (CID 103257592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).